4-methoxy-1-phenylsulfanylbutan-2-one

C11H14O2S — CID 14068897

IUPAC4-methoxy-1-phenylsulfanylbutan-2-one
SMILESCOCCC(=O)CSc1ccccc1
InChIInChI=1S/C11H14O2S/c1-13-8-7-10(12)9-14-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyTYTDLNJFHCQOIX-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.38
Rot. Bonds6

About 4-methoxy-1-phenylsulfanylbutan-2-one

4-methoxy-1-phenylsulfanylbutan-2-one (PubChem CID 14068897) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 4-methoxy-1-phenylsulfanylbutan-2-one.

Molecular Properties

Compound Name4-methoxy-1-phenylsulfanylbutan-2-one
PubChem CID14068897
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name4-methoxy-1-phenylsulfanylbutan-2-one
SMILESCOCCC(=O)CSc1ccccc1
InChIInChI=1S/C11H14O2S/c1-13-8-7-10(12)9-14-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyTYTDLNJFHCQOIX-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methoxy-1-phenylsulfanylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
3-Phenylthiopropan-2-one
CID 247129
(4-Fluorophenylthio)propan-2-one
CID 2737496
Ethyl Fluoro(phenylthio)acetate
CID 11148583
1-(Phenylsulfonyl)butan-2-one
CID 11031155
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Methyl-4-(phenylthio)butanoate
CID 12718409
4-(Phenylsulfanyl)but-3-en-2-one
CID 6269152
Methyl 3-(phenylthio)isobutyrate
CID 94772
5-Benzenesulfonylpentan-2-one
CID 345621

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-phenylsulfanylbutan-2-one?
The IUPAC name of 4-methoxy-1-phenylsulfanylbutan-2-one (CID 14068897) is 4-methoxy-1-phenylsulfanylbutan-2-one.
What is the SMILES notation for 4-methoxy-1-phenylsulfanylbutan-2-one?
The canonical SMILES for 4-methoxy-1-phenylsulfanylbutan-2-one is COCCC(=O)CSc1ccccc1.
What is the InChIKey of 4-methoxy-1-phenylsulfanylbutan-2-one?
The InChIKey is TYTDLNJFHCQOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-13-8-7-10(12)9-14-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3.
What are the key properties of 4-methoxy-1-phenylsulfanylbutan-2-one?
4-methoxy-1-phenylsulfanylbutan-2-one has a molecular weight of 210.30 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-phenylsulfanylbutan-2-one is sourced from PubChem (CID 14068897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).